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Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been…

Machine Learning · Computer Science 2024-11-05 Liang Wang , Qiang Liu , Shaozhen Liu , Xin Sun , Shu Wu , Liang Wang

We present a new method for large language models to solve compositional tasks. Although they have shown strong performance on traditional language understanding tasks, large language models struggle to solve compositional tasks, where the…

Computation and Language · Computer Science 2024-07-09 Eric Pasewark , Kyle Montgomery , Kefei Duan , Dawn Song , Chenguang Wang

To bridge the ever increasing gap between deep neural networks' complexity and hardware capability, network quantization has attracted more and more research attention. The latest trend of mixed precision quantization takes advantage of…

Machine Learning · Computer Science 2025-10-28 Yuexiao Ma , Taisong Jin , Xiawu Zheng , Yan Wang , Huixia Li , Yongjian Wu , Guannan Jiang , Wei Zhang , Rongrong Ji

With the decline of Moore's law, optimizing program performance has become a major focus of software research. However, high-level optimizations such as API and algorithm changes remain elusive due to the difficulty of understanding the…

Approximate computing is a research area where we investigate a wide spectrum of techniques to trade off computation accuracy for better performance or energy consumption. In this work, we provide a general introduction to approximate…

Programming Languages · Computer Science 2017-12-12 M. Ammar Ben Khadra

We explore unique considerations involved in fitting ML models to data with very high precision, as is often required for science applications. We empirically compare various function approximation methods and study how they scale with…

Machine Learning · Computer Science 2023-02-01 Eric J. Michaud , Ziming Liu , Max Tegmark

This article develops a new predictor-corrector algorithm for numerical path tracking in the context of polynomial homotopy continuation. In the corrector step it uses a newly developed Newton corrector algorithm which rejects an initial…

Numerical Analysis · Mathematics 2020-03-24 Sascha Timme

Motivated by the growing demand for low-precision arithmetic in computational science, we exploit lower-precision emulation in Python -- widely regarded as the dominant programming language for numerical analysis and machine learning.…

Machine Learning · Computer Science 2026-02-26 Erin Carson , Xinye Chen

Memory tiering provides a cost-effective solution to increase memory capacity, utilization, and even bandwidth. Memory tiering relies on system software for memory profiling, detection of frequently accessed pages, and page migration. Such…

Operating Systems · Computer Science 2026-04-15 Xi Wang , Jie Liu , Shuangyan Yang , Jongryool Kim , Pengfei Su , Dong Li

Conformal prediction is a popular framework of uncertainty quantification that constructs prediction sets with coverage guarantees. To uphold the exchangeability assumption, many conformal prediction methods necessitate an additional…

Machine Learning · Computer Science 2025-07-11 Hao Zeng , Kangdao Liu , Bingyi Jing , Hongxin Wei

Neural operators, such as Fourier Neural Operators (FNO), form a principled approach for learning solution operators for PDEs and other mappings between function spaces. However, many real-world problems require high-resolution training…

As computing system become more complex, it is becoming harder for programmers to keep their codes optimized as the hardware gets updated. Autotuners try to alleviate this by hiding as many architecture-based optimization details as…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-03-17 Jacob O. Tørring , Ben van Werkhoven , Filip Petrovic , Floris-Jan Willemsen , Jirí Filipovic , Anne C. Elster

Model reduction, which aims to learn a simpler model of the original mixed integer linear programming (MILP), can solve large-scale MILP problems much faster. Most existing model reduction methods are based on variable reduction, which…

Machine Learning · Computer Science 2026-02-04 Jiajun Li , Yixuan Li , Ran Hou , Yu Ding , Shisi Guan , Jiahui Duan , Xiongwei Han , Tao Zhong , Vincent Chau , Weiwei Wu , Wanyuan Wang

Bayesian optimization works effectively optimizing parameters in black-box problems. However, this method did not work for high-dimensional parameters in limited trials. Parameters can be efficiently explored by nonlinearly embedding them…

Machine Learning · Computer Science 2022-06-14 Shoki Miyagawa , Atsuyoshi Yano , Naoko Sawada , Isamu Ogawa

Detectability of failures of linear programming (LP) decoding and its potential for improvement by adding new constraints motivate the use of an adaptive approach in selecting the constraints for the LP problem. In this paper, we make a…

Information Theory · Computer Science 2007-07-13 Mohammad H. Taghavi N. , Paul H. Siegel

Robust optimization provides a principled and unified framework to model many problems in modern operations research and computer science applications, such as risk measures minimization and adversarially robust machine learning. To use a…

Optimization and Control · Mathematics 2024-10-04 Hao Hao , Peter Zhang

The rise of deep learning has marked significant progress in fields such as computer vision, natural language processing, and medical imaging, primarily through the adaptation of pre-trained models for specific tasks. Traditional…

Machine Learning · Computer Science 2024-04-25 Charith Chandra Sai Balne , Sreyoshi Bhaduri , Tamoghna Roy , Vinija Jain , Aman Chadha

Compound AI applications, which compose calls to ML models using a general-purpose programming language like Python, are widely used for a variety of user-facing tasks, from software engineering to enterprise automation, making their…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-05-19 Stephen Mell , David Mell , Konstantinos Kallas , Steve Zdancewic , Osbert Bastani

Continual Learning with Pre-trained Models holds great promise for efficient adaptation across sequential tasks. However, most existing approaches freeze PTMs and rely on auxiliary modules like prompts or adapters, limiting model plasticity…

Machine Learning · Computer Science 2025-11-17 Huan Zhang , Shenghua Fan , Shuyu Dong , Yujin Zheng , Dingwen Wang , Fan Lyu

Standard library implementations of functions like sin and exp optimize for accuracy, not speed, because they are intended for general-purpose use. But applications tolerate inaccuracy from cancellation, rounding error, and…

Mathematical Software · Computer Science 2021-07-14 Ian Briggs , Pavel Panchekha